USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ -110:sc= -0.328 (180deg=-0.5) USER MOD Single : A 9 HIS : no HE2:sc= 1.03 K(o=1,f=-3.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.589 3.525 6.229 1.00 0.00 N ATOM 2 CA VAL A 1 5.579 2.625 6.755 1.00 0.00 C ATOM 3 C VAL A 1 4.888 1.930 5.580 1.00 0.00 C ATOM 4 O VAL A 1 5.113 2.299 4.427 1.00 0.00 O ATOM 5 CB VAL A 1 4.586 3.387 7.653 1.00 0.00 C ATOM 6 CG1 VAL A 1 5.297 3.943 8.893 1.00 0.00 C ATOM 7 CG2 VAL A 1 3.881 4.531 6.909 1.00 0.00 C ATOM 0 H1 VAL A 1 7.535 3.153 6.450 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.481 3.604 5.198 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.476 4.464 6.662 1.00 0.00 H new ATOM 0 HA VAL A 1 6.040 1.865 7.385 1.00 0.00 H new ATOM 0 HB VAL A 1 3.825 2.668 7.957 1.00 0.00 H new ATOM 0 HG11 VAL A 1 4.579 4.478 9.515 1.00 0.00 H new ATOM 0 HG12 VAL A 1 5.730 3.121 9.463 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.088 4.626 8.583 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.192 5.036 7.586 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.624 5.243 6.549 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.326 4.127 6.062 1.00 0.00 H new ATOM 17 N CYS A 2 4.066 0.917 5.865 1.00 0.00 N ATOM 18 CA CYS A 2 3.289 0.238 4.836 1.00 0.00 C ATOM 19 C CYS A 2 2.112 1.114 4.416 1.00 0.00 C ATOM 20 O CYS A 2 1.749 2.043 5.137 1.00 0.00 O ATOM 21 CB CYS A 2 2.774 -1.102 5.363 1.00 0.00 C ATOM 22 SG CYS A 2 2.551 -2.374 4.108 1.00 0.00 S ATOM 0 H CYS A 2 3.924 0.551 6.806 1.00 0.00 H new ATOM 0 HA CYS A 2 3.929 0.056 3.973 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.471 -1.472 6.115 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.821 -0.936 5.865 1.00 0.00 H new ATOM 26 N CYS A 3 1.479 0.806 3.284 1.00 0.00 N ATOM 27 CA CYS A 3 0.259 1.493 2.887 1.00 0.00 C ATOM 28 C CYS A 3 -0.905 0.692 3.456 1.00 0.00 C ATOM 29 O CYS A 3 -1.004 -0.476 3.089 1.00 0.00 O ATOM 30 CB CYS A 3 0.149 1.574 1.367 1.00 0.00 C ATOM 31 SG CYS A 3 1.373 2.645 0.587 1.00 0.00 S ATOM 0 H CYS A 3 1.792 0.088 2.631 1.00 0.00 H new ATOM 0 HA CYS A 3 0.257 2.515 3.265 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.247 0.570 0.954 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.847 1.931 1.106 1.00 0.00 H new ATOM 35 N PRO A 4 -1.747 1.258 4.342 1.00 0.00 N ATOM 36 CA PRO A 4 -2.822 0.527 5.005 1.00 0.00 C ATOM 37 C PRO A 4 -3.871 0.064 3.992 1.00 0.00 C ATOM 38 O PRO A 4 -3.883 0.569 2.872 1.00 0.00 O ATOM 39 CB PRO A 4 -3.429 1.512 6.008 1.00 0.00 C ATOM 40 CG PRO A 4 -3.121 2.880 5.400 1.00 0.00 C ATOM 41 CD PRO A 4 -1.766 2.660 4.730 1.00 0.00 C ATOM 0 HA PRO A 4 -2.453 -0.372 5.498 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.502 1.357 6.123 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.983 1.403 6.997 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.882 3.183 4.681 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.073 3.659 6.161 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.647 3.309 3.862 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.948 2.889 5.414 1.00 0.00 H new ATOM 46 N PHE A 5 -4.779 -0.845 4.384 1.00 0.00 N ATOM 47 CA PHE A 5 -5.940 -1.226 3.569 1.00 0.00 C ATOM 48 C PHE A 5 -6.539 -0.008 2.858 1.00 0.00 C ATOM 49 O PHE A 5 -6.655 0.014 1.634 1.00 0.00 O ATOM 50 CB PHE A 5 -7.042 -1.875 4.428 1.00 0.00 C ATOM 51 CG PHE A 5 -6.782 -3.224 5.074 1.00 0.00 C ATOM 52 CD1 PHE A 5 -5.723 -4.056 4.664 1.00 0.00 C ATOM 53 CD2 PHE A 5 -7.679 -3.682 6.059 1.00 0.00 C ATOM 54 CE1 PHE A 5 -5.523 -5.301 5.286 1.00 0.00 C ATOM 55 CE2 PHE A 5 -7.494 -4.938 6.663 1.00 0.00 C ATOM 56 CZ PHE A 5 -6.407 -5.744 6.284 1.00 0.00 C ATOM 0 H PHE A 5 -4.727 -1.336 5.277 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.581 -1.945 2.832 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.293 -1.174 5.224 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.928 -1.977 3.802 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.063 -3.738 3.871 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.515 -3.064 6.352 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.686 -5.919 4.995 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.186 -5.283 7.417 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.252 -6.702 6.759 1.00 0.00 H new ATOM 65 N GLY A 6 -6.893 1.027 3.625 1.00 0.00 N ATOM 66 CA GLY A 6 -7.379 2.286 3.082 1.00 0.00 C ATOM 67 C GLY A 6 -6.215 3.136 2.576 1.00 0.00 C ATOM 68 O GLY A 6 -6.000 4.242 3.066 1.00 0.00 O ATOM 0 H GLY A 6 -6.848 1.009 4.644 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.076 2.092 2.267 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -7.929 2.831 3.849 1.00 0.00 H new ATOM 72 N GLY A 7 -5.452 2.621 1.610 1.00 0.00 N ATOM 73 CA GLY A 7 -4.263 3.292 1.111 1.00 0.00 C ATOM 74 C GLY A 7 -3.610 2.529 -0.038 1.00 0.00 C ATOM 75 O GLY A 7 -3.288 3.123 -1.067 1.00 0.00 O ATOM 0 H GLY A 7 -5.645 1.728 1.156 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.528 4.295 0.775 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.545 3.407 1.923 1.00 0.00 H new ATOM 79 N CYS A 8 -3.381 1.225 0.136 1.00 0.00 N ATOM 80 CA CYS A 8 -2.662 0.415 -0.838 1.00 0.00 C ATOM 81 C CYS A 8 -3.305 0.486 -2.224 1.00 0.00 C ATOM 82 O CYS A 8 -4.508 0.288 -2.370 1.00 0.00 O ATOM 83 CB CYS A 8 -2.545 -1.044 -0.390 1.00 0.00 C ATOM 84 SG CYS A 8 -1.865 -2.065 -1.723 1.00 0.00 S ATOM 0 H CYS A 8 -3.691 0.705 0.957 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.658 0.835 -0.904 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.905 -1.110 0.489 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.526 -1.421 -0.099 1.00 0.00 H new ATOM 88 N HIS A 9 -2.479 0.760 -3.234 1.00 0.00 N ATOM 89 CA HIS A 9 -2.765 0.591 -4.642 1.00 0.00 C ATOM 90 C HIS A 9 -1.511 -0.065 -5.219 1.00 0.00 C ATOM 91 O HIS A 9 -0.516 -0.201 -4.505 1.00 0.00 O ATOM 92 CB HIS A 9 -3.016 1.964 -5.275 1.00 0.00 C ATOM 93 CG HIS A 9 -4.299 2.613 -4.819 1.00 0.00 C ATOM 94 ND1 HIS A 9 -4.540 3.156 -3.577 1.00 0.00 N ATOM 95 CD2 HIS A 9 -5.450 2.740 -5.552 1.00 0.00 C ATOM 96 CE1 HIS A 9 -5.810 3.592 -3.564 1.00 0.00 C ATOM 97 NE2 HIS A 9 -6.404 3.369 -4.748 1.00 0.00 N ATOM 0 H HIS A 9 -1.541 1.126 -3.072 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.651 -0.014 -4.832 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.181 2.623 -5.037 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -3.038 1.856 -6.359 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -3.874 3.216 -2.806 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -5.594 2.412 -6.571 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -6.289 4.059 -2.716 1.00 0.00 H new ATOM 104 N GLU A 10 -1.534 -0.428 -6.503 1.00 0.00 N ATOM 105 CA GLU A 10 -0.433 -1.102 -7.188 1.00 0.00 C ATOM 106 C GLU A 10 0.907 -0.387 -6.994 1.00 0.00 C ATOM 107 O GLU A 10 1.962 -1.014 -6.951 1.00 0.00 O ATOM 108 CB GLU A 10 -0.749 -1.198 -8.688 1.00 0.00 C ATOM 109 CG GLU A 10 -2.148 -1.751 -8.982 1.00 0.00 C ATOM 110 CD GLU A 10 -2.332 -1.964 -10.477 1.00 0.00 C ATOM 111 OE1 GLU A 10 -2.324 -0.937 -11.189 1.00 0.00 O ATOM 112 OE2 GLU A 10 -2.462 -3.140 -10.876 1.00 0.00 O ATOM 0 H GLU A 10 -2.337 -0.257 -7.108 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.337 -2.096 -6.750 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.656 -0.208 -9.135 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.006 -1.835 -9.168 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.292 -2.694 -8.454 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.904 -1.059 -8.611 1.00 0.00 H new ATOM 117 N LEU A 11 0.851 0.940 -6.887 1.00 0.00 N ATOM 118 CA LEU A 11 1.991 1.811 -6.704 1.00 0.00 C ATOM 119 C LEU A 11 2.831 1.427 -5.479 1.00 0.00 C ATOM 120 O LEU A 11 4.038 1.653 -5.466 1.00 0.00 O ATOM 121 CB LEU A 11 1.442 3.233 -6.550 1.00 0.00 C ATOM 122 CG LEU A 11 0.903 3.794 -7.875 1.00 0.00 C ATOM 123 CD1 LEU A 11 -0.124 4.897 -7.594 1.00 0.00 C ATOM 124 CD2 LEU A 11 2.035 4.362 -8.740 1.00 0.00 C ATOM 0 H LEU A 11 -0.031 1.450 -6.928 1.00 0.00 H new ATOM 0 HA LEU A 11 2.657 1.727 -7.563 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.645 3.234 -5.806 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.230 3.886 -6.175 1.00 0.00 H new ATOM 0 HG LEU A 11 0.430 2.976 -8.419 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.502 5.291 -8.537 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.951 4.485 -7.015 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.350 5.700 -7.030 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.622 4.751 -9.670 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.536 5.166 -8.201 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.753 3.573 -8.964 1.00 0.00 H new ATOM 135 N CYS A 12 2.189 0.914 -4.425 1.00 0.00 N ATOM 136 CA CYS A 12 2.803 0.762 -3.115 1.00 0.00 C ATOM 137 C CYS A 12 3.234 -0.678 -2.870 1.00 0.00 C ATOM 138 O CYS A 12 2.404 -1.540 -2.598 1.00 0.00 O ATOM 139 CB CYS A 12 1.845 1.246 -2.032 1.00 0.00 C ATOM 140 SG CYS A 12 2.623 1.315 -0.404 1.00 0.00 S ATOM 0 H CYS A 12 1.222 0.592 -4.464 1.00 0.00 H new ATOM 0 HA CYS A 12 3.703 1.376 -3.081 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.473 2.236 -2.296 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.982 0.582 -1.991 1.00 0.00 H new ATOM 144 N TYR A 13 4.543 -0.928 -2.946 1.00 0.00 N ATOM 145 CA TYR A 13 5.162 -2.226 -2.825 1.00 0.00 C ATOM 146 C TYR A 13 4.714 -2.983 -1.571 1.00 0.00 C ATOM 147 O TYR A 13 4.414 -4.170 -1.646 1.00 0.00 O ATOM 148 CB TYR A 13 6.675 -1.982 -2.822 1.00 0.00 C ATOM 149 CG TYR A 13 7.347 -2.124 -4.174 1.00 0.00 C ATOM 150 CD1 TYR A 13 7.186 -1.128 -5.156 1.00 0.00 C ATOM 151 CD2 TYR A 13 8.151 -3.248 -4.445 1.00 0.00 C ATOM 152 CE1 TYR A 13 7.838 -1.248 -6.395 1.00 0.00 C ATOM 153 CE2 TYR A 13 8.806 -3.363 -5.683 1.00 0.00 C ATOM 154 CZ TYR A 13 8.650 -2.365 -6.658 1.00 0.00 C ATOM 155 OH TYR A 13 9.298 -2.482 -7.851 1.00 0.00 O ATOM 0 H TYR A 13 5.224 -0.185 -3.102 1.00 0.00 H new ATOM 0 HA TYR A 13 4.862 -2.863 -3.657 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.866 -0.979 -2.441 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.140 -2.681 -2.126 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.560 -0.270 -4.957 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.264 -4.022 -3.701 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.715 -0.481 -7.146 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.431 -4.221 -5.885 1.00 0.00 H new ATOM 0 HH TYR A 13 9.815 -3.314 -7.862 1.00 0.00 H new ATOM 164 N CYS A 14 4.730 -2.318 -0.409 1.00 0.00 N ATOM 165 CA CYS A 14 4.517 -2.996 0.866 1.00 0.00 C ATOM 166 C CYS A 14 3.105 -3.573 0.979 1.00 0.00 C ATOM 167 O CYS A 14 2.942 -4.770 1.186 1.00 0.00 O ATOM 168 CB CYS A 14 4.837 -2.067 2.038 1.00 0.00 C ATOM 169 SG CYS A 14 4.522 -2.860 3.631 1.00 0.00 S ATOM 0 H CYS A 14 4.888 -1.313 -0.330 1.00 0.00 H new ATOM 0 HA CYS A 14 5.206 -3.839 0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.882 -1.762 1.985 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.236 -1.161 1.958 1.00 0.00 H new ATOM 173 N CYS A 15 2.103 -2.700 0.841 1.00 0.00 N ATOM 174 CA CYS A 15 0.685 -3.030 0.753 1.00 0.00 C ATOM 175 C CYS A 15 0.147 -3.881 1.912 1.00 0.00 C ATOM 176 O CYS A 15 0.197 -5.109 1.886 1.00 0.00 O ATOM 177 CB CYS A 15 0.393 -3.720 -0.576 1.00 0.00 C ATOM 178 SG CYS A 15 -1.375 -3.906 -0.889 1.00 0.00 S ATOM 0 H CYS A 15 2.271 -1.696 0.785 1.00 0.00 H new ATOM 0 HA CYS A 15 0.160 -2.077 0.821 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.843 -3.146 -1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.864 -4.703 -0.582 1.00 0.00 H new ATOM 182 N ASP A 16 -0.419 -3.223 2.926 1.00 0.00 N ATOM 183 CA ASP A 16 -1.108 -3.867 4.040 1.00 0.00 C ATOM 184 C ASP A 16 -2.137 -4.886 3.544 1.00 0.00 C ATOM 185 O ASP A 16 -2.942 -4.582 2.662 1.00 0.00 O ATOM 186 CB ASP A 16 -1.790 -2.764 4.848 1.00 0.00 C ATOM 187 CG ASP A 16 -2.749 -3.260 5.913 1.00 0.00 C ATOM 188 OD1 ASP A 16 -2.602 -4.435 6.309 1.00 0.00 O ATOM 189 OD2 ASP A 16 -3.620 -2.439 6.283 1.00 0.00 O ATOM 0 H ASP A 16 -0.409 -2.205 2.994 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.395 -4.415 4.656 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.023 -2.154 5.325 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.334 -2.114 4.163 1.00 0.00 H new